REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1d1f_1_A DATA FIRST_RESID 24 DATA SEQUENCE ARHYKNLIER QRY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 24 A HA 0.000 4.311 4.320 -0.015 0.000 0.244 24 A C 0.000 177.603 177.584 0.031 0.000 1.274 24 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 24 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 25 R N 0.364 120.839 120.500 -0.042 0.000 2.270 25 R HA -0.437 3.881 4.340 -0.035 0.000 0.260 25 R C 1.011 177.280 176.300 -0.052 0.000 1.127 25 R CA 2.645 58.692 56.100 -0.088 0.000 0.969 25 R CB -1.616 28.565 30.300 -0.197 0.000 0.918 25 R HN 0.667 8.903 8.270 -0.055 0.000 0.455 26 H N -2.256 116.872 119.070 0.097 0.000 2.460 26 H HA -0.247 4.357 4.556 0.080 0.000 0.297 26 H C 2.158 177.603 175.328 0.195 0.000 1.103 26 H CA 2.515 58.641 56.048 0.128 0.000 1.292 26 H CB -0.503 29.341 29.762 0.138 0.000 1.376 26 H HN 0.006 8.123 8.280 -0.246 0.015 0.531 27 Y N -2.430 117.930 120.300 0.099 0.000 2.529 27 Y HA -0.036 4.551 4.550 0.063 0.000 0.290 27 Y C 0.448 176.368 175.900 0.033 0.000 1.177 27 Y CA 0.196 58.331 58.100 0.058 0.000 1.305 27 Y CB -0.430 38.058 38.460 0.047 0.000 1.047 27 Y HN 0.326 8.667 8.280 0.377 0.166 0.522 28 K N 0.393 120.862 120.400 0.114 0.000 2.057 28 K HA -0.417 3.937 4.320 0.056 0.000 0.206 28 K C 1.610 178.215 176.600 0.008 0.000 1.050 28 K CA 3.795 60.111 56.287 0.048 0.000 0.935 28 K CB -0.160 32.355 32.500 0.025 0.000 0.715 28 K HN 0.160 8.281 8.250 0.133 0.208 0.439 29 N N -1.877 116.825 118.700 0.004 0.000 2.064 29 N HA -0.383 4.436 4.740 -0.011 -0.086 0.200 29 N C 1.565 177.045 175.510 -0.051 0.000 1.028 29 N CA 3.136 56.174 53.050 -0.020 0.000 0.880 29 N CB -0.758 37.721 38.487 -0.014 0.000 1.062 29 N HN -0.520 7.877 8.380 0.033 0.003 0.454 30 L N -2.591 118.558 121.223 -0.123 0.000 1.978 30 L HA -0.327 3.938 4.340 -0.125 0.000 0.218 30 L C 2.673 179.501 176.870 -0.071 0.000 1.075 30 L CA 2.808 57.558 54.840 -0.151 0.000 0.767 30 L CB -0.279 41.584 42.059 -0.326 0.000 0.890 30 L HN -0.278 7.851 8.230 -0.168 0.000 0.434 31 I N -3.646 116.895 120.570 -0.049 0.000 2.567 31 I HA -0.296 4.102 4.170 -0.006 -0.231 0.257 31 I C 1.955 178.083 176.117 0.019 0.000 1.184 31 I CA 0.689 61.986 61.300 -0.004 0.000 1.451 31 I CB -1.426 36.584 38.000 0.017 0.000 1.089 31 I HN -0.743 7.429 8.210 -0.063 0.000 0.441 32 E N -2.911 117.299 120.200 0.017 0.000 2.465 32 E HA -0.071 4.324 4.350 0.076 0.000 0.191 32 E C 0.668 177.314 176.600 0.076 0.000 1.053 32 E CA 0.843 57.271 56.400 0.047 0.000 0.869 32 E CB -0.084 29.624 29.700 0.014 0.000 0.977 32 E HN -0.102 8.085 8.360 -0.005 0.170 0.483 33 R N 0.246 120.773 120.500 0.046 0.000 2.142 33 R HA 0.111 4.731 4.340 0.088 -0.227 0.204 33 R C 2.203 178.535 176.300 0.053 0.000 1.059 33 R CA 1.825 57.956 56.100 0.053 0.000 1.055 33 R CB 1.283 31.588 30.300 0.008 0.000 0.976 33 R HN -0.167 7.904 8.270 0.017 0.210 0.483 34 Q N 0.277 120.094 119.800 0.027 0.000 2.028 34 Q HA -0.406 3.934 4.340 0.001 0.000 0.215 34 Q C 1.868 177.869 176.000 0.002 0.000 1.041 34 Q CA 3.107 58.916 55.803 0.011 0.000 0.897 34 Q CB -0.492 28.252 28.738 0.009 0.000 1.017 34 Q HN -0.471 7.809 8.270 0.017 0.000 0.418 35 R N -3.917 116.589 120.500 0.009 0.000 2.317 35 R HA 0.048 4.336 4.340 -0.087 0.000 0.208 35 R C -0.121 176.070 176.300 -0.180 0.000 0.914 35 R CA 0.339 56.394 56.100 -0.074 0.000 1.060 35 R CB 1.004 31.262 30.300 -0.069 0.000 1.015 35 R HN 0.077 8.373 8.270 0.043 0.000 0.498 36 Y N 0.000 120.294 120.300 -0.010 0.000 0.000 36 Y HA 0.000 4.546 4.550 -0.007 0.000 0.000 36 Y CA 0.000 58.095 58.100 -0.009 0.000 0.000 36 Y CB 0.000 38.455 38.460 -0.008 0.000 0.000 36 Y HN 0.000 8.161 8.280 0.122 0.192 0.000